smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COC(=O)CSc1nnc(-c2ccncc2)o1 | {
"ESOL (logS)": -4.7757764,
"LogP": 1.3966999999999998,
"Molecular Weight": 251.26700000000002,
"QED": 0.5998479372386668
} | C10H9N3O3S | ['[3*]OC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1ccncc1'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccncc1', ['14', '16']]] |
CCc1noc(CC)c1CNC(=O)c1cc(=O)[nH]c2ccccc12 | {
"ESOL (logS)": -6.780948600000001,
"LogP": 2.570900000000001,
"Molecular Weight": 325.36800000000005,
"QED": 0.7544494908307037
} | C18H19N3O3 | ['[8*]CC', '[14*]c1noc([14*])c1[16*]', '[8*]CC', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(=O)[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(=O)[nH]c2ccccc12', ['6', '16']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])c1[16*]', ['8', '16']]] |
Nc1nc(O)c2c(ncn2Cc2ccccc2)n1 | {
"ESOL (logS)": -3.0200867999999996,
"LogP": 1.1623999999999999,
"Molecular Weight": 241.254,
"QED": 0.7023204394771654
} | C12H11N5O | ['[9*]n1cnc2nc(N)nc(O)c21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1cnc2nc(N)nc(O)c21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
N#Cc1cccc(-c2cc(O)c3c(ccc4[nH]ccc43)n2)c1 | {
"ESOL (logS)": -4.513936600000002,
"LogP": 3.9603800000000025,
"Molecular Weight": 285.30600000000004,
"QED": 0.5556719322327905
} | C18H11N3O | ['[16*]c1cccc(C#N)c1', '[14*]c1cc(O)c2c(ccc3[nH]ccc32)n1'] | [['[14*]c1cc(O)c2c(ccc3[nH]ccc32)n1', '[16*]c1cccc(C#N)c1', ['14', '16']]] |
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O | {
"ESOL (logS)": -8.659067000000002,
"LogP": 1.379400000000002,
"Molecular Weight": 810.9750000000004,
"QED": 0.1044403717613609
} | C42H66O15 | ['[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@H]5[C@]([15*])(CC[C@@H](C)[C@@]5(C)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[1*]C([6*])=O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@H]5[C@]([15*])(CC[C@@H](C)[C@@]5(C)O)CC[C@@]4(C)[C@]3(C)CC[C@H]... |
Nc1ccc(Cl)c(C(=O)N(CCO)CCO)n1 | {
"ESOL (logS)": -4.4608166,
"LogP": -0.2560000000000001,
"Molecular Weight": 259.693,
"QED": 0.6767989355253524
} | C10H14ClN3O3 | ['[14*]c1nc(N)ccc1Cl', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(N)ccc1Cl', ['6', '14']]] |
C[C@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccc2ccccc2c1 | {
"ESOL (logS)": -8.325138800000001,
"LogP": 3.2052000000000014,
"Molecular Weight": 454.4940000000002,
"QED": 0.26038085315167603
} | C24H22N8O2 | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', '[5*]N[5*]', '[15*]C1CC1', '[7*]=C1NC(=O)NC1=O', '[16*]c1ccc2ccccc2c1'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', ['5', '14']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[7*]=Cc1cnn2c([14*])nc([14*])nc12', '[7*]=C1NC(=O)NC1=O', ['7', '7']], ['[4*][C@H]([8*])C', '[16*]... |
O=C(NCCc1ccc2ccccc2n1)c1cccc2c1OCCO2 | {
"ESOL (logS)": -6.419580000000002,
"LogP": 2.9785000000000013,
"Molecular Weight": 334.37500000000017,
"QED": 0.7967451937062627
} | C20H18N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccc2ccccc2n1', '[16*]c1cccc2c1OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2c1OCCO2', ['6', '16']], ['[4*]CC[8*]', '[14*]c1ccc2ccccc2n1', ['8', '14']]] |
Cc1cc(C)c(C(=O)NCc2ccnn2C)c(C)c1 | {
"ESOL (logS)": -4.8249662,
"LogP": 2.27536,
"Molecular Weight": 257.337,
"QED": 0.9165840735883416
} | C15H19N3O | ['[16*]c1c(C)cc(C)cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccnn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)cc(C)cc1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccnn1C', ['8', '14']]] |
COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(Nc4ccccc4)nc32)cc1 | {
"ESOL (logS)": -8.529963800000004,
"LogP": 4.656400000000003,
"Molecular Weight": 427.4890000000001,
"QED": 0.43945094671096185
} | C23H17N5O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', '[14*]c1cccs1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', '[14*]c1cccs1', ['14', '14']]] |
CCc1cc(Br)c(OC)c(C(N)=O)c1 | {
"ESOL (logS)": -4.797282999999999,
"LogP": 2.1189999999999998,
"Molecular Weight": 258.11499999999995,
"QED": 0.9022649391670955
} | C10H12BrNO2 | ['[8*]CC', '[16*]c1cc([16*])c([16*])c(Br)c1', '[3*]OC', '[6*]C(N)=O'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c(Br)c1', ['3', '16']], ['[6*]C(N)=O', '[16*]c1cc([16*])c([16*])c(Br)c1', ['6', '16']], ['[8*]CC', '[16*]c1cc([16*])c([16*])c(Br)c1', ['8', '16']]] |
CC(O)CNCCCOc1cccc(Oc2ccccc2)c1.O=C(O)C(=O)O | {
"ESOL (logS)": -9.762298000000001,
"LogP": 2.3737999999999997,
"Molecular Weight": 391.42000000000013,
"QED": 0.3792080473978282
} | C20H25NO7 | ['[4*]CC(C)O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1', 'O=C(O)C(=O)O'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC(C)O', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']]] |
CCc1ccc([C@@H](CO)[NH2+][C@H]2CCc3ccc(C)cc32)cc1 | {
"ESOL (logS)": -6.970174400000001,
"LogP": 2.8417200000000014,
"Molecular Weight": 296.43399999999997,
"QED": 0.8744269834076731
} | C20H26NO+ | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[4*][C@@H]([8*])CO', '[5*][NH2+][C@H]1CCc2ccc(C)cc21'] | [['[4*][C@@H]([8*])CO', '[5*][NH2+][C@H]1CCc2ccc(C)cc21', ['4', '5']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*][C@@H]([8*])CO', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc(-c2csc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)n2)cc1 | {
"ESOL (logS)": -8.236629000000004,
"LogP": 4.115620000000003,
"Molecular Weight": 424.48200000000026,
"QED": 0.48883545045089616
} | C21H20N4O4S | ['[16*]c1ccc(C)cc1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N1CCOCC1', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['6', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CNC(=O)C1CCCN(C(=O)c2ccc(F)cc2)C1 | {
"ESOL (logS)": -3.657717,
"LogP": 1.4238999999999997,
"Molecular Weight": 264.3,
"QED": 0.8780241348050677
} | C14H17FN2O2 | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
Cc1cc(C(=O)NCc2ccncc2)c2ccccc2n1 | {
"ESOL (logS)": -5.322406000000001,
"LogP": 2.868220000000001,
"Molecular Weight": 277.32700000000006,
"QED": 0.8005710655484665
} | C17H15N3O | ['[16*]c1cc(C)nc2ccccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2ccccc12', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CN(C)C(=O)CCNC(=O)N(C)CCOc1cccc(Cl)c1 | {
"ESOL (logS)": -7.9466894,
"LogP": 1.8385000000000002,
"Molecular Weight": 327.812,
"QED": 0.8309027058705846
} | C15H22ClN3O3 | ['[5*]N(C)C', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)CC[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']]] |
O=C(Nc1ccc(N2CCCCC2)nc1)c1ccccc1-n1cccn1 | {
"ESOL (logS)": -6.769253400000001,
"LogP": 3.509900000000002,
"Molecular Weight": 347.422,
"QED": 0.7843812529445318
} | C20H21N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N1CCCCC1', '[16*]c1ccccc1[16*]', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[9*]n1cccn1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
CC(C)(c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2nnc(-c3ccccc3)o2)C(=O)N[C@H]2CCOC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1 | {
"ESOL (logS)": -16.537496400000002,
"LogP": 3.820700000000002,
"Molecular Weight": 804.2670000000002,
"QED": 0.14515595844003024
} | C38H45ClF3N7O7 | ['[4*]C([8*])(C)C', '[14*]c1cnc([14*])o1', '[16*]c1ccc(Cl)cc1', '[5*]N1CCN([5*])[C@H]([13*])C1', '[1*]C(=O)[C@H](C[8*])C[C@H](O)C[4*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1', '[5*]N[5*]', '[15*][C@H]1CCOC[C@H]1O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)[C@H](C[8*])C[C@H](O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)C', '[5*]N1CCN([5*])[C@H]([13*])C1', ['4', '5']], ['[1*]C(=O)[C@H](C[8*])C[C@H](O)C[4*]', '[5*]N1CCN([5*])[C@H]([13*])C1', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]',... |
COc1cccc2[nH]cc(CCNCc3ccc(-c4ccc(O)cc4)o3)c12 | {
"ESOL (logS)": -9.623931800000001,
"LogP": 4.474400000000004,
"Molecular Weight": 362.42900000000003,
"QED": 0.4241857616732386
} | C22H22N2O3 | ['[3*]OC', '[16*]c1cccc2[nH]cc([16*])c12', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[16*]c1ccc(O)cc1'] | [['[3*]OC', '[16*]c1cccc2[nH]cc([16*])c12', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1cccc2[nH]cc([16*])c12', ['8', '16']], ['[14*]c1ccc([14*])o1', '[16*]c1ccc(O)cc1', ['14', '16']]] |
O=[N+]([O-])c1ccc(C(O)C2CCN(CCc3ccccc3)CC2)cc1 | {
"ESOL (logS)": -8.3178496,
"LogP": 3.582900000000002,
"Molecular Weight": 340.42300000000006,
"QED": 0.6445803629902461
} | C20H24N2O3 | ['[16*]c1ccc([N+](=O)[O-])cc1', '[8*]C([8*])O', '[5*]N1CCC([15*])CC1', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[8*]C([8*])O', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C([8*])O', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nc(COC(=O)Cc2ccsc2)nc2ccccc12 | {
"ESOL (logS)": -6.3898160000000015,
"LogP": 3.2856200000000015,
"Molecular Weight": 298.367,
"QED": 0.6935757787843633
} | C16H14N2O2S | ['[14*]c1nc(C)c2ccccc2n1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1ccsc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[14*]c1nc(C)c2ccccc2n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CC1CN(C(=O)c2ccc(NCc3nncn3C)cc2)CC(C)O1 | {
"ESOL (logS)": -5.4365628,
"LogP": 1.6765999999999996,
"Molecular Weight": 329.40400000000005,
"QED": 0.9237827241692108
} | C17H23N5O2 | ['[5*]N1CC(C)OC(C)C1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nncn1C'] | [['[1*]C([6*])=O', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nncn1C', ['8', '14']]] |
OC(Cc1ccc(Br)cc1)CC1CCOCC1 | {
"ESOL (logS)": -6.453685600000002,
"LogP": 3.169200000000002,
"Molecular Weight": 299.208,
"QED": 0.9250927087985604
} | C14H19BrO2 | ['[8*]CC(O)C[8*]', '[16*]c1ccc(Br)cc1', '[15*]C1CCOCC1'] | [['[8*]CC(O)C[8*]', '[15*]C1CCOCC1', ['8', '15']], ['[8*]CC(O)C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
Cc1cccc(CNS(=O)(=O)c2ccc(C)s2)n1 | {
"ESOL (logS)": -5.6310351999999995,
"LogP": 2.2384399999999998,
"Molecular Weight": 282.39,
"QED": 0.9352750167717617
} | C12H14N2O2S2 | ['[14*]c1cccc(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)s1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)s1', ['5', '12']], ['[4*]C[8*]', '[14*]c1cccc(C)n1', ['8', '14']]] |
CCC/N=C1\S/C(=C\c2ccc(C(=O)OC)cc2)C(=O)N1c1ccccc1C | {
"ESOL (logS)": -8.597042800000004,
"LogP": 4.668520000000004,
"Molecular Weight": 394.4960000000001,
"QED": 0.5462322269372569
} | C22H22N2O3S | ['[7*]=C1S/C(=N\\CCC)N([10*])C1=O', '[7*]=Cc1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]OC', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[7*]=Cc1ccc([16*])cc1', ['6', '16']], ['[7*]=C1S/C(=N\\CCC)N([10*])C1=O', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[7*]=C1S/C(=N\\CCC)N([10*])C1=O', '[16*]c1ccccc1C', ['10', '16']]] |
O=C(CCCCCNC(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1)NCCCCCNC(=O)c1ccc(/C=C2\SC(=S)NC2=O)cc1 | {
"ESOL (logS)": -20.039270200000004,
"LogP": 5.370100000000004,
"Molecular Weight": 744.8560000000003,
"QED": 0.028632332551871847
} | C35H36N8O7S2 | ['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])c2nonc12', '[5*]N[5*]', '[4*]CCCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1SC(=S)NC1=O'] | [['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '... |
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn(Cc5ccc(F)cc5OC)c(=O)c4c3)cc12 | {
"ESOL (logS)": -12.757170600000004,
"LogP": 5.567200000000005,
"Molecular Weight": 658.6830000000002,
"QED": 0.22698096452173586
} | C34H28F2N4O6S | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1oc2cc([16*])c([16*])cc2c1[16*]', '[16*]c1ccc(F)cc1', '[5*]N([5*])C', '[12*]S(C)(=O)=O', '[9*]n1cnc2ccc([16*])cc2c1=O', '[8*]C[8*]', '[16*]c1ccc(F)cc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])C', '[14*]c1oc2cc([16*])c([16*])cc2c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1oc2cc([16*])c([16*])cc2c1[16*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1cnc2ccc([16*... |
CC(=O)NCCNC(=O)NC(C)c1ccc2c(c1)OCCCO2 | {
"ESOL (logS)": -5.917383400000001,
"LogP": 1.3441999999999998,
"Molecular Weight": 321.3770000000002,
"QED": 0.7142339582988342
} | C16H23N3O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc2c(c1)OCCCO2'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc2c(c1)OCCCO2', ['8', '16']]] |
OC[C@H]1OC(O)[C@H]([18F])[C@@H](O)[C@@H]1O | {
"ESOL (logS)": 0.3047163843999998,
"LogP": -2.2441999999999998,
"Molecular Weight": 181.14993800000002,
"QED": 0.36688465709756146
} | C6H11FO5 | ['[8*]CO', '[13*][C@H]1OC(O)[C@H]([18F])[C@@H](O)[C@@H]1O'] | [['[8*]CO', '[13*][C@H]1OC(O)[C@H]([18F])[C@@H](O)[C@@H]1O', ['8', '13']]] |
Cc1cn2c(CN(C)C(=O)C3CC4CCC3O4)c(C)nc2s1 | {
"ESOL (logS)": -5.3097462,
"LogP": 2.5385400000000002,
"Molecular Weight": 319.43,
"QED": 0.8732626330473129
} | C16H21N3O2S | ['[14*]c1c(C)nc2sc(C)cn12', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[15*]C1CC2CCC1O2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC2CCC1O2', ['6', '15']], ['[4*]C[8*]', '[14*]c1c(C)nc2sc(C)cn12', ['8', '14']]] |
COc1ccc(CNC(=O)C2CC3CCC2C3)cc1 | {
"ESOL (logS)": -5.940951800000001,
"LogP": 2.747600000000001,
"Molecular Weight": 259.34899999999993,
"QED": 0.9025890457457861
} | C16H21NO2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC2CCC1C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC2CCC1C2', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(NCCCNc1ccnc2cc(Cl)ccc12)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)NCCCNc4ccnc5cc(Cl)ccc45)cc(C4=NCCN4)c3)cc2)cc(C2=NCCN2)c1 | {
"ESOL (logS)": -22.778380400000003,
"LogP": 7.758000000000007,
"Molecular Weight": 975.9419999999994,
"QED": 0.03914945317059144
} | C52H48Cl2N12O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', '[16*]c1cc([16*])cc(C2=NCCN2)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc([16*])cc(C2=NCCN2)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '... |
Cn1cc(N2CC3CN(C(=O)c4ccc[nH]4)CC3C2=O)cn1 | {
"ESOL (logS)": -3.1502868000000004,
"LogP": 0.4831999999999999,
"Molecular Weight": 299.33400000000006,
"QED": 0.876430419271412
} | C15H17N5O2 | ['[16*]c1cnn(C)c1', '[5*]N1CC2CN([10*])C(=O)C2C1', '[1*]C([6*])=O', '[14*]c1ccc[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CC2CN([10*])C(=O)C2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc[nH]1', ['6', '14']], ['[5*]N1CC2CN([10*])C(=O)C2C1', '[16*]c1cnn(C)c1', ['10', '16']]] |
Cc1cnc(NC(=O)CSc2ncc(F)c(N)n2)s1 | {
"ESOL (logS)": -5.128987799999999,
"LogP": 1.6936199999999997,
"Molecular Weight": 299.356,
"QED": 0.658914868734958
} | C10H10FN5OS2 | ['[14*]c1ncc(C)s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncc(F)c(N)n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']], ['[11*]S[11*]', '[14*]c1ncc(F)c(N)n1', ['11', '14']]] |
CC1C=CCC2C(=O)N(c3cc(Cl)ccc3O)C(=O)C12 | {
"ESOL (logS)": -3.8554868000000013,
"LogP": 2.747200000000001,
"Molecular Weight": 291.73400000000004,
"QED": 0.6392199681094304
} | C15H14ClNO3 | ['[10*]N1C(=O)C2CC=CC(C)C2C1=O', '[16*]c1cc(Cl)ccc1O'] | [['[10*]N1C(=O)C2CC=CC(C)C2C1=O', '[16*]c1cc(Cl)ccc1O', ['10', '16']]] |
O=C(c1cnn2cccnc12)N1CCCC1c1ccc(Cl)cc1 | {
"ESOL (logS)": -5.198879400000001,
"LogP": 3.360000000000002,
"Molecular Weight": 326.7869999999999,
"QED": 0.7252684641106489
} | C17H15ClN4O | ['[1*]C([6*])=O', '[16*]c1cnn2cccnc12', '[5*]N1CCCC1[13*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cnn2cccnc12', ['6', '16']], ['[5*]N1CCCC1[13*]', '[16*]c1ccc(Cl)cc1', ['13', '16']]] |
CC1(C)CN(C(=O)CC(C)(C)c2ccccc2)CCO1 | {
"ESOL (logS)": -5.520201400000001,
"LogP": 2.9917000000000016,
"Molecular Weight": 275.39200000000005,
"QED": 0.8484455638042083
} | C17H25NO2 | ['[5*]N1CCOC(C)(C)C1', '[1*]C(=O)CC([8*])(C)C', '[16*]c1ccccc1'] | [['[1*]C(=O)CC([8*])(C)C', '[5*]N1CCOC(C)(C)C1', ['1', '5']], ['[1*]C(=O)CC([8*])(C)C', '[16*]c1ccccc1', ['8', '16']]] |
O=C(CCCCCCNCc1ccccc1)NO | {
"ESOL (logS)": -9.0623434,
"LogP": 2.2321,
"Molecular Weight": 250.34200000000004,
"QED": 0.35765812854070594
} | C14H22N2O2 | ['[4*]CCCCCCC(=O)NO', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CCCCCCC(=O)NO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)Oc1ccc(C(=O)N(C)C)c(OC2CC2)c1 | {
"ESOL (logS)": -6.686273400000001,
"LogP": 2.716800000000001,
"Molecular Weight": 263.33699999999993,
"QED": 0.8195726484697071
} | C15H21NO3 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C', '[3*]O[3*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[15*]C1CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
N#CCn1c(C2CC2)nc2cc(Cl)c(Cl)cc21 | {
"ESOL (logS)": -5.130782600000002,
"LogP": 3.744080000000002,
"Molecular Weight": 266.13100000000003,
"QED": 0.8302456187553368
} | C12H9Cl2N3 | ['[8*]CC#N', '[9*]n1c([14*])nc2cc(Cl)c(Cl)cc21', '[15*]C1CC1'] | [['[8*]CC#N', '[9*]n1c([14*])nc2cc(Cl)c(Cl)cc21', ['8', '9']], ['[9*]n1c([14*])nc2cc(Cl)c(Cl)cc21', '[15*]C1CC1', ['14', '15']]] |
COC(=O)C1=C(C)OC(C)(C)C1=O | {
"ESOL (logS)": -1.9691031999999997,
"LogP": 0.8112999999999999,
"Molecular Weight": 184.19099999999997,
"QED": 0.44673250753329613
} | C9H12O4 | ['[3*]OC', '[1*]C(=O)C1=C(C)OC(C)(C)C1=O'] | [['[1*]C(=O)C1=C(C)OC(C)(C)C1=O', '[3*]OC', ['1', '3']]] |
Cc1ccc(C(=O)NCc2oc3ccc(F)cc3c2C)c(=O)[nH]1 | {
"ESOL (logS)": -5.447194400000001,
"LogP": 2.8070400000000006,
"Molecular Weight": 314.3160000000001,
"QED": 0.7803544740550642
} | C17H15FN2O3 | ['[16*]c1ccc(C)[nH]c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1oc2ccc(F)cc2c1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)[nH]c1=O', ['6', '16']], ['[4*]C[8*]', '[14*]c1oc2ccc(F)cc2c1C', ['8', '14']]] |
O=C1NC2=C(C(=O)N(CC3CCCO3)C2)C(c2ccccc2)N1 | {
"ESOL (logS)": -4.501767399999999,
"LogP": 1.3157999999999999,
"Molecular Weight": 313.35699999999997,
"QED": 0.8838865724154016
} | C17H19N3O3 | ['[10*]N1CC2=C(C1=O)C([13*])NC(=O)N2', '[8*]C[8*]', '[13*]C1CCCO1', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[10*]N1CC2=C(C1=O)C([13*])NC(=O)N2', ['8', '10']], ['[8*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[10*]N1CC2=C(C1=O)C([13*])NC(=O)N2', '[16*]c1ccccc1', ['13', '16']]] |
CCOC(=O)c1csc(Cn2nc(C)c(Br)c2C)n1 | {
"ESOL (logS)": -6.392933000000001,
"LogP": 2.9439400000000013,
"Molecular Weight": 344.234,
"QED": 0.8005253235823822
} | C12H14BrN3O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[8*]C[8*]', '[9*]n1nc(C)c(Br)c1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc(C)c(Br)c1C', ['8', '9']], ['[8*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
CC(C)CN(C1CC1)S(=O)(=O)c1cnn(C)c1 | {
"ESOL (logS)": -5.6460218,
"LogP": 1.2291999999999998,
"Molecular Weight": 257.359,
"QED": 0.7969144348338757
} | C11H19N3O2S | ['[4*]CC(C)C', '[5*]N([5*])[5*]', '[15*]C1CC1', '[12*]S(=O)(=O)c1cnn(C)c1'] | [['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cnn(C)c1', ['5', '12']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']]] |
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(O)cc1)CNN[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | {
"ESOL (logS)": -22.608978800000003,
"LogP": 2.9443000000000055,
"Molecular Weight": 840.979,
"QED": 0.029490379769872874
} | C44H56N8O9 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@H](CC(=O)O)NNC[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)cc1', '[5*]N[5*]', '[4*][C@@H](C[8*])C(N)=O', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](CC(=O)O)NNC[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(... |
CC(C)c1nc2c(c(NCCc3ccc(Cl)c(Cl)c3)n1)CCN(c1ncccc1C(F)(F)F)CC2 | {
"ESOL (logS)": -11.281043600000004,
"LogP": 6.580400000000005,
"Molecular Weight": 524.4180000000001,
"QED": 0.39497787264147827
} | C25H26Cl2F3N5 | ['[8*]C(C)C', '[5*]N1CCc2nc([14*])nc([14*])c2CC1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(Cl)c(Cl)c1', '[14*]c1ncccc1[16*]', '[8*]C(F)(F)F'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2nc([14*])nc([14*])c2CC1', ['5', '14']], ['[5*]N1CCc2nc([14*])nc([14*])c2CC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[8*]C(C)C', '[5*]N1CCc2nc([14*])nc([14*])c2CC1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']], ['[8*]C(F)(F)F', '[1... |
COc1ccsc1C(=O)n1nc(C2CC2)c(C)c1N | {
"ESOL (logS)": -4.8356874,
"LogP": 2.40972,
"Molecular Weight": 277.349,
"QED": 0.9349280250251383
} | C13H15N3O2S | ['[3*]OC', '[14*]c1sccc1[16*]', '[6*]C(=O)n1nc([14*])c(C)c1N', '[15*]C1CC1'] | [['[3*]OC', '[14*]c1sccc1[16*]', ['3', '16']], ['[6*]C(=O)n1nc([14*])c(C)c1N', '[14*]c1sccc1[16*]', ['6', '14']], ['[6*]C(=O)n1nc([14*])c(C)c1N', '[15*]C1CC1', ['14', '15']]] |
CCCCC(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1 | {
"ESOL (logS)": -8.4650402,
"LogP": 1.9231999999999998,
"Molecular Weight": 315.3910000000001,
"QED": 0.5645877137113401
} | C14H21NO5S | ['[16*]c1ccc(S(=O)(=O)C(CCCC)CC(=O)NO)cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc(S(=O)(=O)C(CCCC)CC(=O)NO)cc1', ['3', '16']]] |
CC(OCc1ccccc1)C(=O)Oc1cccc(-n2cccn2)c1 | {
"ESOL (logS)": -8.0799468,
"LogP": 3.383000000000002,
"Molecular Weight": 322.364,
"QED": 0.515545359823287
} | C19H18N2O3 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[9*]n1cccn1'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CCCCCCOC[n+]1ccc(/C=N/O)cc1.[Cl-] | {
"ESOL (logS)": -6.7717892000000015,
"LogP": -0.6593999999999975,
"Molecular Weight": 272.77600000000007,
"QED": 0.22456949290889347
} | C13H21ClN2O2 | ['[4*]CCCCCC', '[3*]OC[n+]1ccc(/C=N/O)cc1', '[Cl-]'] | [['[3*]OC[n+]1ccc(/C=N/O)cc1', '[4*]CCCCCC', ['3', '4']]] |
CCCC(C)NC(=O)CSc1nnc(-c2ccoc2C)o1 | {
"ESOL (logS)": -8.388223800000002,
"LogP": 3.0349200000000014,
"Molecular Weight": 309.3910000000001,
"QED": 0.7917182284645351
} | C14H19N3O3S | ['[4*]C(C)CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1ccoc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccoc1C', ['14', '16']]] |
CC(C)CC(C(=O)NC1CCN(C(N)=O)CC1)N1CCCCC1=O | {
"ESOL (logS)": -5.984329400000002,
"LogP": 1.0729000000000006,
"Molecular Weight": 338.4520000000001,
"QED": 0.7847395098871339
} | C17H30N4O3 | ['[1*]C(=O)C([8*])CC(C)C', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C(N)=O', '[10*]N1CCCCC1=O'] | [['[1*]C(=O)C([8*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C([8*])CC(C)C', '[10*]N1CCCCC1=O', ['8', '10']]] |
CC(=O)OC[C@@](C)(O)CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@@]32C)O1 | {
"ESOL (logS)": -9.100575800000005,
"LogP": 4.770400000000005,
"Molecular Weight": 486.64900000000046,
"QED": 0.5631862105291152
} | C29H42O6 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[C@@](C)(O)CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@@]32C)O1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[C@@](C)(O)CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@@]32C)O1', ['3', '4']]] |
CC(c1cccs1)N(C)C(=O)c1ccnc(OC2CCC2)c1 | {
"ESOL (logS)": -7.699629200000001,
"LogP": 3.907600000000002,
"Molecular Weight": 316.4260000000001,
"QED": 0.8397195386742546
} | C17H20N2O2S | ['[4*]C([8*])C', '[14*]c1cccs1', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[4*]C([8*])C', '[14*]c1cccs1', ['8', '14']]] |
CCNC(=O)Nc1cc(NC(C)=O)c(OC)cc1OC | {
"ESOL (logS)": -5.958402400000001,
"LogP": 1.8036,
"Molecular Weight": 281.312,
"QED": 0.7675428245143087
} | C13H19N3O4 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc([16*])c([16*])cc1[16*]', '[5*]N[5*]', '[1*]C(C)=O', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])... |
C[C@H](O)[C@@H]1COC(=O)N1c1nc(N[C@H](C)c2cn(-c3ccc(F)cc3)cn2)nc2ccsc12 | {
"ESOL (logS)": -8.912762800000003,
"LogP": 3.8952000000000027,
"Molecular Weight": 468.5140000000001,
"QED": 0.4421901066894324
} | C22H21FN6O3S | ['[8*][C@H](C)O', '[10*]N1C(=O)OC[C@H]1[13*]', '[14*]c1nc([14*])c2sccc2n1', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[9*]n1cnc([14*])c1', '[16*]c1ccc(F)cc1'] | [['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2sccc2n1', ['5', '14']], ['[8*][C@H](C)O', '[10*]N1C(=O)OC[C@H]1[13*]', ['8', '13']], ['[4*][C@@H]([8*])C', '[9*]n1cnc([14*])c1', ['8', '14']], ['[9*]n1cnc([14*])c1', '[16*]c1ccc(F)cc1', ['9', '16']], ['[10*]N1C(=O)OC[C@H]1[13*]', '[14*]c1... |
Fc1ccc(C(c2ccn(-c3ccc(Cl)cc3)c2)n2ccnc2)cc1 | {
"ESOL (logS)": -7.998754400000002,
"LogP": 5.104000000000004,
"Molecular Weight": 351.812,
"QED": 0.5010289137359586
} | C20H15ClFN3 | ['[16*]c1ccc(F)cc1', '[8*]C([8*])[8*]', '[9*]n1ccc([16*])c1', '[16*]c1ccc(Cl)cc1', '[9*]n1ccnc1'] | [['[8*]C([8*])[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[8*]C([8*])[8*]', '[9*]n1ccc([16*])c1', ['8', '16']], ['[9*]n1ccc([16*])c1', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
CCCn1cc(C(=O)OCC)c(=O)c2cc(F)c(Cl)cc21 | {
"ESOL (logS)": -6.598629000000001,
"LogP": 3.380700000000002,
"Molecular Weight": 311.73999999999995,
"QED": 0.8132820021069519
} | C15H15ClFNO3 | ['[8*]CCC', '[9*]n1cc([16*])c(=O)c2cc(F)c(Cl)cc21', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2cc(F)c(Cl)cc21', ['6', '16']], ['[8*]CCC', '[9*]n1cc([16*])c(=O)c2cc(F)c(Cl)cc21', ['8', '9']]] |
CC(C)(C)C(=O)N1CCC(C(=O)N2CCOc3ccc(F)cc32)CC1 | {
"ESOL (logS)": -4.328745600000001,
"LogP": 2.8358000000000008,
"Molecular Weight": 348.4180000000001,
"QED": 0.7841028450458232
} | C19H25FN2O3 | ['[1*]C(=O)C(C)(C)C', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCOc2ccc(F)cc21'] | [['[1*]C(=O)C(C)(C)C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOc2ccc(F)cc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)C1CC1)[C@@H](O)CC(=O)NCCc1ccccc1 | {
"ESOL (logS)": -16.593431900000006,
"LogP": -0.15442999999999296,
"Molecular Weight": 609.7940000000001,
"QED": 0.05977833331968804
} | C28H47N7O6S | ['[1*]C(=O)C[C@H](O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[12*]S(=O)(=O)C1CC1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@H](O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@H](O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4... |
NS(=O)(=O)c1ccc(Nc2nccc(-c3ccccn3)n2)cc1 | {
"ESOL (logS)": -5.5173358,
"LogP": 1.9296,
"Molecular Weight": 327.369,
"QED": 0.7572114558932658
} | C15H13N5O2S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[14*]c1ccccn1'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[14*]c1ccnc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
C[C@@H]1COC[C@@H](C)N1C(=O)CNC(=O)c1cccs1 | {
"ESOL (logS)": -4.182294,
"LogP": 1.1136999999999995,
"Molecular Weight": 282.365,
"QED": 0.90336237498667
} | C13H18N2O3S | ['[5*]N1[C@H](C)COC[C@H]1C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N1[C@H](C)COC[C@H]1C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
Cc1ccc(Cl)cc1NC(=O)CCCNC(=O)c1cccs1 | {
"ESOL (logS)": -8.4693634,
"LogP": 3.858620000000002,
"Molecular Weight": 336.844,
"QED": 0.7868730797795196
} | C16H17ClN2O2S | ['[16*]c1cc(Cl)ccc1C', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
COc1ccc(NC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC | {
"ESOL (logS)": -10.337700400000003,
"LogP": 2.2494999999999994,
"Molecular Weight": 475.56700000000023,
"QED": 0.5750816338374335
} | C23H29N3O6S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccccc1', '[3*]OC'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N... |
Cc1ccc(F)c(NC(=O)c2cnn(Cc3ccccc3)c2)c1 | {
"ESOL (logS)": -6.741601400000002,
"LogP": 3.6312200000000017,
"Molecular Weight": 309.34400000000005,
"QED": 0.7997038634279943
} | C18H16FN3O | ['[16*]c1cc(C)ccc1F', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1F', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
NCc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -14.356182,
"LogP": 4.183700000000003,
"Molecular Weight": 569.1050000000002,
"QED": 0.2052167225967894
} | C33H33ClN4O3 | ['[8*]CN', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([... |
Cc1noc(-c2csc(S(=O)(=O)N3CCOCC3)c2)c1C | {
"ESOL (logS)": -4.985902200000001,
"LogP": 2.04084,
"Molecular Weight": 328.41500000000013,
"QED": 0.8619469052914113
} | C13H16N2O4S2 | ['[14*]c1onc(C)c1C', '[12*]S(=O)(=O)c1cc([16*])cs1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cc([16*])cs1', ['5', '12']], ['[14*]c1onc(C)c1C', '[12*]S(=O)(=O)c1cc([16*])cs1', ['14', '16']]] |
CC(c1ccc(F)cc1)N(C)C(=O)c1ccccc1 | {
"ESOL (logS)": -5.894416600000001,
"LogP": 3.6589000000000027,
"Molecular Weight": 257.308,
"QED": 0.8213699931508988
} | C16H16FNO | ['[4*]C([8*])C', '[16*]c1ccc(F)cc1', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CSCCC(C(=O)Nc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O | {
"ESOL (logS)": -8.034499,
"LogP": 2.771700000000001,
"Molecular Weight": 398.4400000000001,
"QED": 0.7535101894936834
} | C20H18N2O5S | ['[11*]SC', '[1*]C(=O)C([8*])CC[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', '[10*]N1C(=O)c2ccccc2C1=O'] | [['[1*]C(=O)C([8*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([8*])CC[4*]', '[11*]SC', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[1*]C(=O)C([8*])CC[4*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']]] |
O=C1C(=O)c2cc(Cl)ccc2C(O)=C1CCCCC1CCCCC1 | {
"ESOL (logS)": -8.901070800000003,
"LogP": 5.515200000000004,
"Molecular Weight": 346.8540000000002,
"QED": 0.5641317216370771
} | C20H23ClO3 | ['[8*]CCCCC1=C(O)c2ccc(Cl)cc2C(=O)C1=O', '[15*]C1CCCCC1'] | [['[8*]CCCCC1=C(O)c2ccc(Cl)cc2C(=O)C1=O', '[15*]C1CCCCC1', ['8', '15']]] |
Cl.NCCC(=O)N1CCc2c([nH]c3c(Cl)cccc23)C1c1cccc(O)c1 | {
"ESOL (logS)": -6.559248600000001,
"LogP": 3.771600000000002,
"Molecular Weight": 406.3130000000001,
"QED": 0.6194115292701566
} | C20H21Cl2N3O2 | ['Cl', '[1*]C(=O)CCN', '[5*]N1CCc2c([nH]c3c(Cl)cccc23)C1c1cccc(O)c1'] | [['[1*]C(=O)CCN', '[5*]N1CCc2c([nH]c3c(Cl)cccc23)C1c1cccc(O)c1', ['1', '5']]] |
Cc1cccc2c(C(=O)NC(C)C)c3c(nc12)CCC3 | {
"ESOL (logS)": -4.783007600000001,
"LogP": 3.1701200000000016,
"Molecular Weight": 268.36,
"QED": 0.9086425592911325
} | C17H20N2O | ['[16*]c1c2c(nc3c(C)cccc13)CCC2', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c2c(nc3c(C)cccc13)CCC2', ['6', '16']]] |
COc1ccnc(NC(=O)c2cc3cc(C)ccc3o2)c1 | {
"ESOL (logS)": -5.620439400000001,
"LogP": 3.397120000000002,
"Molecular Weight": 282.29900000000004,
"QED": 0.7992978561839194
} | C16H14N2O3 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2cc(C)ccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc2cc(C)ccc2o1', ['6', '14']]] |
CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)c(OC)c2)n1 | {
"ESOL (logS)": -12.320951800000005,
"LogP": 5.3448000000000055,
"Molecular Weight": 491.56900000000024,
"QED": 0.3348439220749122
} | C26H25N3O5S | ['[8*]CC', '[14*]c1cc([16*])c([14*])s1', '[4*]C[8*]', '[5*]N1CC([15*])C1', '[6*]C(=O)O', '[14*]c1noc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CC([15*])C1', ['4', '5']], ['[6*]C(=O)O', '[5*]N1CC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1cc([16*])c([14*])s1', ['8', '14']], ['[... |
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2SC2CCCCC2)nc1 | {
"ESOL (logS)": -7.518187800000003,
"LogP": 3.986080000000003,
"Molecular Weight": 430.47700000000026,
"QED": 0.728880291554251
} | C17H17F3N4O2S2 | ['[14*]c1ccc(S(C)(=O)=O)cn1', '[9*]n1nc([14*])c(C#N)c1[14*]', '[8*]C(F)(F)F', '[11*]S[11*]', '[15*]C1CCCCC1'] | [['[8*]C(F)(F)F', '[9*]n1nc([14*])c(C#N)c1[14*]', ['8', '14']], ['[9*]n1nc([14*])c(C#N)c1[14*]', '[14*]c1ccc(S(C)(=O)=O)cn1', ['9', '14']], ['[11*]S[11*]', '[9*]n1nc([14*])c(C#N)c1[14*]', ['11', '14']], ['[11*]S[11*]', '[15*]C1CCCCC1', ['11', '15']]] |
Cc1cccc(OCCCNC(=O)c2ccc(C(N)=O)cc2)c1 | {
"ESOL (logS)": -8.0711644,
"LogP": 2.29282,
"Molecular Weight": 312.369,
"QED": 0.7696699166955796
} | C18H20N2O3 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCCOC(=O)c1ccc(NC(=O)c2ccoc2C)cc1 | {
"ESOL (logS)": -7.137838600000001,
"LogP": 3.4071200000000017,
"Molecular Weight": 287.315,
"QED": 0.8555861669506185
} | C16H17NO4 | ['[4*]CCC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']]] |
CC[C@H](C)CN1C(=O)[C@H]2CCCCN2C(=O)[C@H]1CC | {
"ESOL (logS)": -5.601258999999999,
"LogP": 2.0343999999999998,
"Molecular Weight": 266.38499999999993,
"QED": 0.7809766655594209
} | C15H26N2O2 | ['[8*]C[C@@H](C)CC', '[10*]N1C(=O)[C@H]2CCCCN2C(=O)[C@H]1[13*]', '[8*]CC'] | [['[8*]C[C@@H](C)CC', '[10*]N1C(=O)[C@H]2CCCCN2C(=O)[C@H]1[13*]', ['8', '10']], ['[8*]CC', '[10*]N1C(=O)[C@H]2CCCCN2C(=O)[C@H]1[13*]', ['8', '13']]] |
COc1ccc(C(=O)Nc2nc(C)c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)s2)cc1 | {
"ESOL (logS)": -5.303989199999999,
"LogP": 0.22731999999999924,
"Molecular Weight": 410.44800000000004,
"QED": 0.47160342802208477
} | C18H22N2O7S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', ['8', '13']], ['[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H... |
Cc1cc(C2CCC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N | {
"ESOL (logS)": -4.3283848,
"LogP": 1.0796200000000002,
"Molecular Weight": 309.391,
"QED": 0.6399733818798649
} | C14H19N3O3S | ['[16*]c1cc(S(C)(=O)=O)c([16*])cc1C', '[15*]C1CCC1', '[6*]C(=O)N=C(N)N'] | [['[6*]C(=O)N=C(N)N', '[16*]c1cc(S(C)(=O)=O)c([16*])cc1C', ['6', '16']], ['[15*]C1CCC1', '[16*]c1cc(S(C)(=O)=O)c([16*])cc1C', ['15', '16']]] |
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)OCC(F)(F)F)c4)C3)[C@H](C)[C@H]12.[Na+] | {
"ESOL (logS)": -7.068546800000004,
"LogP": -2.369099999999994,
"Molecular Weight": 579.5290000000001,
"QED": 0.1747027950616749
} | C24H25F3N3NaO7S | ['[8*][C@@H](C)O', '[11*]SC1=C(C(=O)[O-])N2C(=O)[C@H]([15*])[C@H]2[C@H]1C', '[13*][C@@H]1C[C@H]([15*])CN1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC(F)(F)F', '[Na+]'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[13*][C@@H]1C[C@H]([15*])CN1', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*][C@@H](C)... |
N#Cc1ccccc1C1NCCc2c(O)cc(O)cc21 | {
"ESOL (logS)": -3.1579454,
"LogP": 2.20458,
"Molecular Weight": 266.29999999999995,
"QED": 0.739292930205623
} | C16H14N2O2 | ['N#Cc1ccccc1C1NCCc2c(O)cc(O)cc21'] | [] |
CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)C1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | {
"ESOL (logS)": -25.417426400000004,
"LogP": 5.347900000000007,
"Molecular Weight": 877.137,
"QED": 0.06754661892485249
} | C48H72N6O9 | ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C... |
CCc1cc(=O)n(CC(=O)NCC2CCCO2)c(-c2cccc(F)c2)n1 | {
"ESOL (logS)": -7.313696199999999,
"LogP": 1.9069999999999996,
"Molecular Weight": 359.401,
"QED": 0.8550729287048403
} | C19H22FN3O3 | ['[8*]CC', '[9*]n1c([14*])nc([14*])cc1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc([14*])cc1=O', ['8', '9']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[8*]CC', '[9*]n1c([14*])nc([14*])cc1=O', ['8', '14']], ['[9*]n1c([14*])nc([14*])cc1=O', '[16*]c1cccc(F)c1', ['14', '16']]] |
COCCNC(=O)c1c(C)noc1-c1ccc(C)cc1 | {
"ESOL (logS)": -6.3816072,
"LogP": 2.3346400000000003,
"Molecular Weight": 274.32,
"QED": 0.8498837191971096
} | C15H18N2O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1onc(C)c1[16*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1onc(C)c1[16*]', ['6', '16']], ['[14*]c1onc(C)c1[16*]', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CC(=O)NC(C(=O)N(C)Cc1ccc2c(c1)OCCO2)C(C)C | {
"ESOL (logS)": -6.1898588000000005,
"LogP": 1.5768999999999995,
"Molecular Weight": 320.38900000000007,
"QED": 0.8942038987904074
} | C17H24N2O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
COCCNC(=O)CNC(=O)c1ccc(Br)cc1 | {
"ESOL (logS)": -6.4971803999999995,
"LogP": 0.9415000000000003,
"Molecular Weight": 315.16700000000003,
"QED": 0.7679796870418562
} | C12H15BrN2O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']]] |
CC(C)O[P@@](=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -9.604052600000003,
"LogP": 4.585700000000003,
"Molecular Weight": 337.2680000000001,
"QED": 0.4171312489665914
} | C15H16NO6P | ['[4*]C(C)C', '[3*]OP(=O)(O[3*])O[3*]', '[16*]c1ccccc1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[3*]OP(=O)(O[3*])O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OP(=O)(O[3*])O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[3*]OP(=O)(O[3*])O[3*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['3', '16']]] |
FC(F)(F)COc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(NC2CC2)n1 | {
"ESOL (logS)": -9.501994000000002,
"LogP": 4.029200000000001,
"Molecular Weight": 409.29000000000013,
"QED": 0.6686251040611508
} | C15H13F6N5O2 | ['[4*]CC(F)(F)F', '[3*]O[3*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F', '[5*]N[5*]', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])nc([14*])n1', ['3', '14']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5'... |
CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1nn(C(C)C)c2cc(-c3ccc(N4CCN(C(C)C)CC4)nc3)ccc12 | {
"ESOL (logS)": -12.644431400000006,
"LogP": 5.0888200000000055,
"Molecular Weight": 569.7540000000004,
"QED": 0.2914490344445237
} | C33H43N7O2 | ['[8*]CCC', '[16*]c1cc(C)[nH]c(=O)c1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])c2ccc([16*])cc21', '[8*]C(C)C', '[14*]c1ccc([16*])cn1', '[5*]N1CCN([5*])CC1', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2ccc([16*])cc21', ['6', '14']], ['[8*]C(C)C', '[9*]n1nc([14*])c2ccc([16*])cc21', ['8', '9'... |
Cc1c(C(=O)Nc2ccc3oc(=O)[nH]c3c2)oc2c(C)cccc12 | {
"ESOL (logS)": -5.276341200000001,
"LogP": 3.7364400000000018,
"Molecular Weight": 322.32000000000005,
"QED": 0.5882587713662084
} | C18H14N2O4 | ['[14*]c1oc2c(C)cccc2c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2oc(=O)[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2oc(=O)[nH]c2c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1oc2c(C)cccc2c1C', ['6', '14']]] |
O=C(c1cc2ccccc2o1)N1N=C(c2ccc(F)cc2)CC1c1ccc(F)cc1 | {
"ESOL (logS)": -7.949455000000003,
"LogP": 5.702500000000004,
"Molecular Weight": 402.4000000000001,
"QED": 0.44111663612178237
} | C24H16F2N2O2 | ['[6*]C(=O)N1N=C(c2ccc(F)cc2)CC1[13*]', '[14*]c1cc2ccccc2o1', '[16*]c1ccc(F)cc1'] | [['[6*]C(=O)N1N=C(c2ccc(F)cc2)CC1[13*]', '[14*]c1cc2ccccc2o1', ['6', '14']], ['[6*]C(=O)N1N=C(c2ccc(F)cc2)CC1[13*]', '[16*]c1ccc(F)cc1', ['13', '16']]] |
O=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2ccccc2)CC1 | {
"ESOL (logS)": -5.283959800000002,
"LogP": 3.568100000000002,
"Molecular Weight": 319.36400000000003,
"QED": 0.48222624894520055
} | C19H17N3O2 | ['[14*]c1ncccc1[N+](=O)[O-]', '[5*]N1CCC(=[7*])CC1', '[7*]=CC#Cc1ccccc1'] | [['[5*]N1CCC(=[7*])CC1', '[14*]c1ncccc1[N+](=O)[O-]', ['5', '14']], ['[5*]N1CCC(=[7*])CC1', '[7*]=CC#Cc1ccccc1', ['7', '7']]] |
CNC(=O)NCC(=O)Nc1ccc(F)cc1-c1ccc(F)cc1 | {
"ESOL (logS)": -6.0242872,
"LogP": 2.4993,
"Molecular Weight": 319.31100000000004,
"QED": 0.8101833181951403
} | C16H15F2N3O2 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[16*]c1ccc(F)cc1[16*]', '[16*]c1ccc(F)cc1', ['16', '16']]] |
Cc1cccc(Cn2c(CCc3c(C)n[nH]c3C)n[nH]c2=O)c1 | {
"ESOL (logS)": -6.3681656,
"LogP": 2.05326,
"Molecular Weight": 311.389,
"QED": 0.7566527994679059
} | C17H21N5O | ['[16*]c1cccc(C)c1', '[8*]C[8*]', '[9*]n1c([14*])n[nH]c1=O', '[8*]CC[8*]', '[16*]c1c(C)n[nH]c1C'] | [['[8*]C[8*]', '[9*]n1c([14*])n[nH]c1=O', ['8', '9']], ['[8*]CC[8*]', '[9*]n1c([14*])n[nH]c1=O', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[8*]CC[8*]', '[16*]c1c(C)n[nH]c1C', ['8', '16']]] |
Cc1ccc(-n2nc3c(OC(C)C)nnc(C)c3c2C)cc1 | {
"ESOL (logS)": -5.790133600000001,
"LogP": 3.527960000000002,
"Molecular Weight": 296.374,
"QED": 0.7416825234123158
} | C17H20N4O | ['[16*]c1ccc(C)cc1', '[9*]n1nc2c([14*])nnc(C)c2c1C', '[3*]O[3*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[9*]n1nc2c([14*])nnc(C)c2c1C', ['3', '14']], ['[9*]n1nc2c([14*])nnc(C)c2c1C', '[16*]c1ccc(C)cc1', ['9', '16']]] |
Cn1c(=O)oc2cc(NC(=O)c3ccccc3Oc3cccnc3)ccc21 | {
"ESOL (logS)": -6.828206400000002,
"LogP": 3.5711000000000013,
"Molecular Weight": 361.3570000000001,
"QED": 0.6004224823864757
} | C20H15N3O4 | ['[16*]c1ccc2c(c1)oc(=O)n2C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)oc(=O)n2C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CCCCOC(C)C(=O)Nc1cc(S(N)(=O)=O)cc(C)c1C | {
"ESOL (logS)": -7.979851,
"LogP": 2.0945399999999994,
"Molecular Weight": 328.4340000000001,
"QED": 0.7487399541636784
} | C15H24N2O4S | ['[4*]CCCC', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1cc(S(N)(=O)=O)cc(C)c1C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N[5*]', '[16*]c1cc(S(N)(=O)=O)cc(C)c1C', ['5', '16']]] |
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